N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide

• ChemBase编号: 794738
• 分子式: C17H23N5O4S
• 平均质量: 393.46062
• 单一同位素质量: 393.14707524
• SMILES: S(=O)(=O)(NC[C@H]1OCCC1)c1cc(C(=O)NCCc2ncnn2C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC[C@@H]1CCCO1)NCCc1ncnn1C
• InChI: InChI=1S/C17H23N5O4S/c1-22-16(19-12-20-22)7-8-18-17(23)13-4-2-6-15(10-13)27(24,25)21-11-14-5-3-9-26-14/h2,4,6,10,12,14,21H,3,5,7-9,11H2,1H3,(H,18,23)/t14-/m0/s1
• InChIKey: NRZJTBNZMFCCCH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• 别名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-({[(2S)-tetrahydrofuran-2-ylmethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.876121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07173192
• LogD (pH = 7.4): 0.070566334
• Log P: 0.07185076
• 摩尔折射率: 112.0589 cm^3
• 极化性: 38.677113 Å^3
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.95
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 7